REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lrs_1_F DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQTITISc NGTSGGFDSV SWYQQSPGKA PKVMVFDVSH DATA SEQUENCE RPSGISNRFS GSKSGNTASL TISGLHIEDE GDYFcSSLTD RSRIFGGGTK DATA SEQUENCE VTVLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHKSYS cQVTHEGSTV DATA SEQUENCE EKTVAPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.619 177.584 0.059 0.000 1.274 3 A CA 0.000 52.076 52.037 0.065 0.000 0.836 3 A CB 0.000 19.049 19.000 0.082 0.000 0.831 4 L N 1.277 122.535 121.223 0.059 0.000 2.439 4 L HA 0.395 4.735 4.340 -0.000 0.000 0.269 4 L C 0.415 177.323 176.870 0.064 0.000 1.179 4 L CA -0.170 54.697 54.840 0.044 0.000 0.828 4 L CB 0.832 42.898 42.059 0.011 0.000 1.106 4 L HN 0.731 nan 8.230 nan 0.000 0.467 5 T N 2.831 117.420 114.554 0.059 0.000 2.738 5 T HA 0.328 4.678 4.350 -0.000 0.000 0.298 5 T C -0.164 174.584 174.700 0.080 0.000 0.962 5 T CA -0.503 61.638 62.100 0.067 0.000 0.972 5 T CB 0.583 69.484 68.868 0.056 0.000 0.928 5 T HN 0.488 nan 8.240 nan 0.000 0.474 6 Q N 3.350 123.205 119.800 0.092 0.000 2.306 6 Q HA 0.434 4.774 4.340 -0.000 0.000 0.265 6 Q C -2.349 173.699 176.000 0.079 0.000 1.022 6 Q CA -2.462 53.405 55.803 0.108 0.000 0.853 6 Q CB 1.505 30.325 28.738 0.137 0.000 1.327 6 Q HN 0.406 nan 8.270 nan 0.000 0.449 7 P HA -0.038 nan 4.420 nan 0.000 0.267 7 P C -0.274 177.045 177.300 0.031 0.000 1.205 7 P CA 0.272 63.395 63.100 0.039 0.000 0.765 7 P CB 1.073 32.788 31.700 0.025 0.000 0.828 8 A N 3.579 126.412 122.820 0.021 0.000 1.940 8 A HA -0.066 4.253 4.320 -0.000 0.000 0.219 8 A C 1.175 178.760 177.584 0.001 0.000 1.176 8 A CA 1.853 53.901 52.037 0.018 0.000 0.631 8 A CB -0.665 18.345 19.000 0.016 0.000 0.814 8 A HN 0.773 nan 8.150 nan 0.000 0.446 9 S N -2.129 113.562 115.700 -0.015 0.000 2.541 9 S HA 0.570 5.040 4.470 -0.000 0.000 0.271 9 S C -0.903 173.671 174.600 -0.043 0.000 1.133 9 S CA -0.016 58.164 58.200 -0.032 0.000 0.876 9 S CB 1.474 64.641 63.200 -0.056 0.000 1.105 9 S HN 1.601 nan 8.310 nan 0.000 0.470 10 V N 0.464 120.348 119.914 -0.049 0.000 2.925 10 V HA 0.956 5.076 4.120 -0.000 0.000 0.311 10 V C -1.006 175.046 176.094 -0.071 0.000 1.104 10 V CA -0.279 61.983 62.300 -0.064 0.000 0.954 10 V CB 1.783 33.566 31.823 -0.068 0.000 1.022 10 V HN 1.038 nan 8.190 nan 0.000 0.427 11 S N 2.614 118.270 115.700 -0.074 0.000 2.538 11 S HA 0.970 5.440 4.470 -0.000 0.000 0.288 11 S C -0.058 174.513 174.600 -0.048 0.000 1.108 11 S CA -0.120 58.042 58.200 -0.064 0.000 0.971 11 S CB 1.673 64.825 63.200 -0.081 0.000 1.041 11 S HN 1.610 nan 8.310 nan 0.000 0.483 12 G N 0.829 109.610 108.800 -0.032 0.000 2.696 12 G HA2 0.588 4.547 3.960 -0.000 0.000 0.295 12 G HA3 0.588 4.547 3.960 -0.000 0.000 0.295 12 G C -0.903 173.995 174.900 -0.003 0.000 1.398 12 G CA -0.565 44.518 45.100 -0.028 0.000 0.920 12 G HN 0.600 nan 8.290 nan 0.000 0.492 13 S N 1.066 116.764 115.700 -0.004 0.000 2.614 13 S HA 0.488 4.957 4.470 -0.000 0.000 0.265 13 S C -2.255 172.340 174.600 -0.008 0.000 1.303 13 S CA -0.677 57.527 58.200 0.006 0.000 1.000 13 S CB 1.192 64.393 63.200 0.002 0.000 0.935 13 S HN 0.417 nan 8.310 nan 0.000 0.551 14 P HA 0.169 nan 4.420 nan 0.000 0.266 14 P C 0.954 178.223 177.300 -0.053 0.000 1.195 14 P CA 0.922 64.001 63.100 -0.034 0.000 0.768 14 P CB 0.124 31.798 31.700 -0.043 0.000 0.838 15 G N 0.600 109.359 108.800 -0.069 0.000 2.245 15 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 15 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 15 G C 0.337 175.207 174.900 -0.051 0.000 0.985 15 G CA -0.031 45.029 45.100 -0.067 0.000 0.625 15 G HN 0.521 nan 8.290 nan 0.000 0.536 16 Q N 0.549 120.320 119.800 -0.048 0.000 2.316 16 Q HA 0.618 4.958 4.340 -0.000 0.000 0.215 16 Q C 0.453 176.411 176.000 -0.070 0.000 1.020 16 Q CA 0.242 56.014 55.803 -0.052 0.000 0.970 16 Q CB 0.541 29.253 28.738 -0.044 0.000 1.187 16 Q HN 0.298 nan 8.270 nan 0.000 0.546 17 T N 0.611 115.119 114.554 -0.077 0.000 2.943 17 T HA 0.750 5.099 4.350 -0.000 0.000 0.284 17 T C -0.077 174.559 174.700 -0.107 0.000 1.015 17 T CA -0.479 61.560 62.100 -0.102 0.000 1.042 17 T CB 0.782 69.592 68.868 -0.095 0.000 1.055 17 T HN 0.341 nan 8.240 nan 0.000 0.500 18 I N 1.220 121.706 120.570 -0.139 0.000 2.710 18 I HA 0.323 4.492 4.170 -0.000 0.000 0.290 18 I C -0.973 175.036 176.117 -0.179 0.000 1.318 18 I CA -0.504 60.708 61.300 -0.146 0.000 1.045 18 I CB 2.586 40.492 38.000 -0.157 0.000 1.307 18 I HN 0.583 nan 8.210 nan 0.000 0.424 19 T N 6.710 121.173 114.554 -0.152 0.000 2.893 19 T HA 0.657 5.006 4.350 -0.000 0.000 0.293 19 T C -0.650 173.969 174.700 -0.136 0.000 1.027 19 T CA -0.395 61.608 62.100 -0.162 0.000 0.988 19 T CB 1.944 70.744 68.868 -0.113 0.000 1.043 19 T HN 0.256 nan 8.240 nan 0.000 0.461 20 I N 2.790 123.262 120.570 -0.163 0.000 2.447 20 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 20 I C 0.557 176.720 176.117 0.078 0.000 1.023 20 I CA -0.693 60.567 61.300 -0.065 0.000 1.083 20 I CB 1.902 39.830 38.000 -0.121 0.000 1.245 20 I HN 0.684 nan 8.210 nan 0.000 0.434 21 S N 4.192 119.970 115.700 0.130 0.000 2.652 21 S HA 0.549 5.018 4.470 -0.000 0.000 0.270 21 S C -0.329 174.436 174.600 0.275 0.000 1.243 21 S CA -0.614 57.692 58.200 0.177 0.000 0.999 21 S CB 1.876 65.135 63.200 0.098 0.000 0.973 21 S HN 0.795 nan 8.310 nan 0.000 0.544 22 c N 3.066 121.810 118.600 0.239 0.000 3.309 22 c HA 0.474 5.044 4.570 -0.000 0.000 0.335 22 c C -0.917 173.230 174.090 0.096 0.000 1.018 22 c CA -0.682 55.745 56.329 0.164 0.000 1.326 22 c CB -0.875 41.697 42.510 0.103 0.000 1.752 22 c HN 0.929 nan 8.230 nan 0.000 0.567 23 N N 2.556 121.302 118.700 0.077 0.000 2.462 23 N HA 0.567 5.306 4.740 -0.000 0.000 0.242 23 N C 0.406 175.943 175.510 0.045 0.000 1.010 23 N CA 0.707 53.793 53.050 0.060 0.000 0.939 23 N CB 1.606 40.127 38.487 0.056 0.000 1.127 23 N HN 0.909 nan 8.380 nan 0.000 0.509 24 G N 0.997 109.820 108.800 0.039 0.000 3.039 24 G HA2 0.532 4.492 3.960 -0.000 0.000 0.159 24 G HA3 0.532 4.492 3.960 -0.000 0.000 0.159 24 G C -0.339 174.581 174.900 0.034 0.000 1.284 24 G CA -0.129 44.991 45.100 0.033 0.000 0.996 24 G HN 0.547 nan 8.290 nan 0.000 0.592 25 T N -2.895 111.680 114.554 0.035 0.000 2.742 25 T HA 0.526 4.875 4.350 -0.000 0.000 0.282 25 T C 0.167 174.886 174.700 0.032 0.000 1.025 25 T CA 0.346 62.465 62.100 0.031 0.000 1.020 25 T CB 1.100 69.986 68.868 0.030 0.000 1.317 25 T HN 1.164 nan 8.240 nan 0.000 0.538 26 S N 0.250 115.961 115.700 0.018 0.000 2.686 26 S HA 0.450 4.920 4.470 -0.000 0.000 0.324 26 S C 1.592 176.193 174.600 0.002 0.000 1.172 26 S CA 0.019 58.218 58.200 -0.001 0.000 1.127 26 S CB -0.922 62.270 63.200 -0.015 0.000 1.338 26 S HN 2.289 nan 8.310 nan 0.000 0.547 27 G N 2.868 111.699 108.800 0.052 0.000 2.200 27 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.268 27 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.268 27 G C 0.738 175.604 174.900 -0.057 0.000 0.986 27 G CA 0.266 45.370 45.100 0.008 0.000 0.677 27 G HN 1.409 nan 8.290 nan 0.000 0.532 28 G N -1.487 107.262 108.800 -0.084 0.000 2.944 28 G HA2 0.564 4.523 3.960 -0.000 0.000 0.223 28 G HA3 0.564 4.523 3.960 -0.000 0.000 0.223 28 G C 0.123 174.471 174.900 -0.920 0.000 1.071 28 G CA 0.107 44.943 45.100 -0.441 0.000 0.806 28 G HN 0.487 nan 8.290 nan 0.000 0.538 29 F N -0.558 119.396 119.950 0.007 0.000 2.662 29 F HA 0.401 4.927 4.527 -0.000 0.000 0.312 29 F C -1.047 174.764 175.800 0.020 0.000 1.113 29 F CA -1.246 56.760 58.000 0.010 0.000 0.951 29 F CB 1.628 40.631 39.000 0.005 0.000 1.344 29 F HN -0.283 nan 8.300 nan 0.000 0.462 30 D N 0.951 121.484 120.400 0.221 0.000 3.179 30 D HA 0.186 4.826 4.640 -0.000 0.000 0.267 30 D C -0.270 176.121 176.300 0.152 0.000 1.348 30 D CA 0.210 54.300 54.000 0.150 0.000 0.897 30 D CB 0.218 41.083 40.800 0.109 0.000 1.062 30 D HN 0.454 nan 8.370 nan 0.000 0.494 31 S N -0.976 114.820 115.700 0.160 0.000 2.204 31 S HA 0.307 4.777 4.470 -0.000 0.000 0.178 31 S C -0.154 174.482 174.600 0.061 0.000 1.493 31 S CA -0.681 57.582 58.200 0.105 0.000 1.266 31 S CB 0.498 63.726 63.200 0.048 0.000 1.232 31 S HN -0.110 nan 8.310 nan 0.000 0.406 32 V N 3.024 122.985 119.914 0.078 0.000 2.407 32 V HA 0.687 4.807 4.120 -0.000 0.000 0.278 32 V C 0.368 176.488 176.094 0.043 0.000 1.037 32 V CA -0.309 61.999 62.300 0.015 0.000 0.900 32 V CB 1.331 33.176 31.823 0.036 0.000 0.983 32 V HN 0.836 nan 8.190 nan 0.000 0.459 33 S N 3.315 118.992 115.700 -0.038 0.000 2.607 33 S HA 0.802 5.272 4.470 -0.000 0.000 0.303 33 S C -1.389 173.096 174.600 -0.192 0.000 1.086 33 S CA -0.827 57.364 58.200 -0.016 0.000 0.995 33 S CB 1.643 64.843 63.200 -0.001 0.000 1.084 33 S HN 0.541 nan 8.310 nan 0.000 0.507 34 W N 0.037 121.208 121.300 -0.216 0.000 2.761 34 W HA 0.678 5.338 4.660 -0.000 0.000 0.340 34 W C -1.492 174.802 176.519 -0.375 0.000 1.072 34 W CA -0.601 56.695 57.345 -0.082 0.000 1.215 34 W CB 1.406 30.898 29.460 0.053 0.000 1.420 34 W HN 0.663 nan 8.180 nan 0.000 0.519 35 Y N 1.033 121.636 120.300 0.505 0.000 2.442 35 Y HA 0.337 4.886 4.550 -0.000 0.000 0.344 35 Y C -0.148 175.878 175.900 0.211 0.000 0.976 35 Y CA -1.321 56.975 58.100 0.327 0.000 1.040 35 Y CB 2.209 40.870 38.460 0.335 0.000 1.228 35 Y HN 0.296 nan 8.280 nan 0.000 0.451 36 Q N 3.000 122.873 119.800 0.122 0.000 2.282 36 Q HA 0.422 4.762 4.340 -0.000 0.000 0.260 36 Q C -1.420 174.529 176.000 -0.084 0.000 0.964 36 Q CA -0.864 54.776 55.803 -0.270 0.000 0.880 36 Q CB 1.869 30.415 28.738 -0.321 0.000 1.286 36 Q HN 0.810 nan 8.270 nan 0.000 0.445 37 Q N 2.570 122.292 119.800 -0.129 0.000 2.337 37 Q HA 0.361 4.701 4.340 -0.000 0.000 0.264 37 Q C -1.486 174.502 176.000 -0.020 0.000 1.007 37 Q CA -0.372 55.439 55.803 0.013 0.000 0.727 37 Q CB 1.703 30.540 28.738 0.166 0.000 1.256 37 Q HN 0.704 nan 8.270 nan 0.000 0.467 38 S N 4.306 120.002 115.700 -0.007 0.000 2.601 38 S HA 0.428 4.898 4.470 -0.000 0.000 0.271 38 S C -2.442 172.179 174.600 0.035 0.000 1.305 38 S CA -1.012 57.197 58.200 0.015 0.000 1.022 38 S CB 0.824 64.039 63.200 0.024 0.000 0.940 38 S HN 0.571 nan 8.310 nan 0.000 0.525 39 P HA 0.168 nan 4.420 nan 0.000 0.260 39 P C 1.016 178.340 177.300 0.040 0.000 1.185 39 P CA 1.057 64.189 63.100 0.052 0.000 0.763 39 P CB -0.017 31.722 31.700 0.064 0.000 0.776 40 G N 2.890 111.710 108.800 0.034 0.000 2.383 40 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.229 40 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.229 40 G C 0.355 175.264 174.900 0.016 0.000 1.089 40 G CA -0.040 45.074 45.100 0.023 0.000 0.640 40 G HN 0.538 nan 8.290 nan 0.000 0.510 41 K N 1.098 121.509 120.400 0.019 0.000 2.140 41 K HA 0.668 4.988 4.320 -0.000 0.000 0.237 41 K C 0.693 177.297 176.600 0.007 0.000 1.045 41 K CA 0.015 56.310 56.287 0.013 0.000 0.896 41 K CB 0.710 33.220 32.500 0.017 0.000 1.122 41 K HN 0.616 nan 8.250 nan 0.000 0.503 42 A N 1.209 124.031 122.820 0.003 0.000 2.269 42 A HA 0.488 4.807 4.320 -0.000 0.000 0.319 42 A C -2.363 175.227 177.584 0.011 0.000 1.110 42 A CA -1.615 50.417 52.037 -0.008 0.000 0.847 42 A CB 0.005 18.995 19.000 -0.016 0.000 1.161 42 A HN 0.399 nan 8.150 nan 0.000 0.497 43 P HA 0.224 nan 4.420 nan 0.000 0.269 43 P C -0.795 176.578 177.300 0.121 0.000 1.209 43 P CA 0.090 63.232 63.100 0.069 0.000 0.776 43 P CB 0.401 32.101 31.700 0.001 0.000 0.876 44 K N 2.143 122.645 120.400 0.171 0.000 2.507 44 K HA 0.340 4.660 4.320 -0.000 0.000 0.252 44 K C -1.028 175.677 176.600 0.175 0.000 0.943 44 K CA -0.807 55.563 56.287 0.138 0.000 0.808 44 K CB 1.253 33.779 32.500 0.044 0.000 1.142 44 K HN 0.122 nan 8.250 nan 0.000 0.426 45 V N 5.402 125.416 119.914 0.167 0.000 2.673 45 V HA -0.032 4.088 4.120 -0.000 0.000 0.303 45 V C 1.105 177.154 176.094 -0.075 0.000 1.046 45 V CA 0.077 62.351 62.300 -0.043 0.000 1.126 45 V CB 0.736 32.549 31.823 -0.017 0.000 0.934 45 V HN 0.888 nan 8.190 nan 0.000 0.487 46 M N 3.708 123.234 119.600 -0.124 0.000 2.564 46 M HA 0.329 4.809 4.480 -0.000 0.000 0.254 46 M C -0.059 176.219 176.300 -0.036 0.000 1.299 46 M CA 0.725 55.937 55.300 -0.147 0.000 1.143 46 M CB 0.682 33.130 32.600 -0.254 0.000 1.427 46 M HN 0.465 nan 8.290 nan 0.000 0.538 47 V N 1.140 121.082 119.914 0.047 0.000 2.932 47 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 47 V C -1.264 174.946 176.094 0.193 0.000 1.147 47 V CA -1.014 61.350 62.300 0.108 0.000 0.951 47 V CB 2.717 34.632 31.823 0.153 0.000 1.031 47 V HN 0.318 nan 8.190 nan 0.000 0.426 48 F N -0.023 119.978 119.950 0.085 0.000 2.664 48 F HA 0.789 5.316 4.527 -0.000 0.000 0.317 48 F C 0.017 175.886 175.800 0.116 0.000 1.108 48 F CA -1.084 56.955 58.000 0.064 0.000 0.957 48 F CB 1.318 40.329 39.000 0.018 0.000 1.365 48 F HN 0.471 nan 8.300 nan 0.000 0.475 49 D N 1.413 121.984 120.400 0.285 0.000 2.701 49 D HA -0.148 4.491 4.640 -0.000 0.000 0.235 49 D C 0.964 177.338 176.300 0.123 0.000 1.155 49 D CA 1.296 55.396 54.000 0.166 0.000 0.649 49 D CB -0.922 39.947 40.800 0.115 0.000 1.050 49 D HN 0.924 nan 8.370 nan 0.000 0.425 50 V N -2.175 117.822 119.914 0.138 0.000 0.542 50 V HA -0.438 3.682 4.120 -0.000 0.000 0.092 50 V C 1.657 177.819 176.094 0.113 0.000 2.107 50 V CA 2.857 65.248 62.300 0.151 0.000 3.514 50 V CB -1.603 30.296 31.823 0.126 0.000 0.805 50 V HN 0.692 nan 8.190 nan 0.000 0.840 51 S N -0.867 114.860 115.700 0.046 0.000 2.780 51 S HA 0.367 4.837 4.470 -0.000 0.000 0.248 51 S C -0.072 174.364 174.600 -0.274 0.000 1.036 51 S CA 0.083 58.231 58.200 -0.086 0.000 1.061 51 S CB 0.145 63.273 63.200 -0.120 0.000 1.037 51 S HN 0.826 nan 8.310 nan 0.000 0.584 52 H N 1.684 120.535 119.070 -0.365 0.000 2.458 52 H HA 0.619 5.175 4.556 -0.000 0.000 0.330 52 H C -0.086 174.909 175.328 -0.553 0.000 1.111 52 H CA -0.367 55.352 56.048 -0.549 0.000 1.245 52 H CB 0.938 30.146 29.762 -0.923 0.000 1.456 52 H HN 0.172 nan 8.280 nan 0.000 0.488 53 R N 3.471 123.866 120.500 -0.176 0.000 2.368 53 R HA 0.310 4.650 4.340 -0.000 0.000 0.302 53 R C -2.308 174.087 176.300 0.158 0.000 1.002 53 R CA -1.861 54.230 56.100 -0.014 0.000 0.929 53 R CB 0.744 31.048 30.300 0.007 0.000 1.073 53 R HN 0.492 nan 8.270 nan 0.000 0.464 54 P HA -0.058 nan 4.420 nan 0.000 0.270 54 P C -0.447 176.942 177.300 0.149 0.000 1.223 54 P CA -0.203 63.069 63.100 0.286 0.000 0.785 54 P CB 0.629 32.444 31.700 0.190 0.000 0.923 55 S N 0.908 116.680 115.700 0.121 0.000 2.544 55 S HA 0.308 4.778 4.470 -0.000 0.000 0.290 55 S C 1.412 176.045 174.600 0.056 0.000 1.276 55 S CA 1.073 59.319 58.200 0.077 0.000 1.075 55 S CB -1.313 61.923 63.200 0.061 0.000 0.849 55 S HN 0.866 nan 8.310 nan 0.000 0.494 56 G N 4.014 112.842 108.800 0.046 0.000 2.254 56 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.225 56 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.225 56 G C -0.036 174.882 174.900 0.030 0.000 1.003 56 G CA -0.031 45.089 45.100 0.034 0.000 0.622 56 G HN 0.711 nan 8.290 nan 0.000 0.507 57 I N 2.451 123.038 120.570 0.029 0.000 2.441 57 I HA 0.525 4.694 4.170 -0.000 0.000 0.287 57 I C 1.286 177.444 176.117 0.068 0.000 1.049 57 I CA -0.090 61.220 61.300 0.016 0.000 1.381 57 I CB 1.427 39.407 38.000 -0.033 0.000 1.409 57 I HN 0.228 nan 8.210 nan 0.000 0.523 58 S N 4.730 120.501 115.700 0.118 0.000 2.560 58 S HA -0.010 4.460 4.470 -0.000 0.000 0.276 58 S C 1.239 175.928 174.600 0.149 0.000 1.350 58 S CA -0.129 58.149 58.200 0.131 0.000 1.024 58 S CB 0.238 63.523 63.200 0.141 0.000 0.864 58 S HN 0.642 nan 8.310 nan 0.000 0.536 59 N N 2.661 121.399 118.700 0.064 0.000 2.461 59 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 59 N C 1.311 176.816 175.510 -0.007 0.000 1.134 59 N CA 0.256 53.324 53.050 0.030 0.000 0.878 59 N CB -0.097 38.391 38.487 0.001 0.000 0.972 59 N HN 0.559 nan 8.380 nan 0.000 0.456 60 R N -0.176 120.297 120.500 -0.044 0.000 2.237 60 R HA 0.033 4.373 4.340 -0.000 0.000 0.219 60 R C -0.093 176.010 176.300 -0.329 0.000 1.080 60 R CA 0.569 56.544 56.100 -0.209 0.000 0.995 60 R CB -0.085 30.018 30.300 -0.328 0.000 0.875 60 R HN 0.074 nan 8.270 nan 0.000 0.462 61 F N 0.939 120.831 119.950 -0.095 0.000 2.405 61 F HA 0.189 4.716 4.527 -0.000 0.000 0.355 61 F C 0.430 176.147 175.800 -0.139 0.000 1.121 61 F CA -0.547 57.379 58.000 -0.125 0.000 1.112 61 F CB 1.465 40.412 39.000 -0.088 0.000 1.126 61 F HN -0.144 nan 8.300 nan 0.000 0.481 62 S N 1.378 117.056 115.700 -0.038 0.000 2.549 62 S HA 0.912 5.382 4.470 -0.000 0.000 0.280 62 S C -0.550 173.969 174.600 -0.136 0.000 1.109 62 S CA -0.969 57.181 58.200 -0.082 0.000 0.905 62 S CB 1.770 64.914 63.200 -0.094 0.000 1.081 62 S HN 0.838 nan 8.310 nan 0.000 0.477 63 G N 0.539 109.278 108.800 -0.101 0.000 2.448 63 G HA2 0.719 4.679 3.960 -0.000 0.000 0.324 63 G HA3 0.719 4.679 3.960 -0.000 0.000 0.324 63 G C -0.552 174.338 174.900 -0.016 0.000 1.203 63 G CA -0.591 44.471 45.100 -0.063 0.000 0.954 63 G HN 1.369 nan 8.290 nan 0.000 0.480 64 S N 0.216 115.933 115.700 0.028 0.000 2.720 64 S HA 0.837 5.307 4.470 -0.000 0.000 0.287 64 S C -1.052 173.603 174.600 0.090 0.000 1.168 64 S CA -0.957 57.266 58.200 0.038 0.000 0.832 64 S CB 2.647 65.850 63.200 0.005 0.000 1.166 64 S HN 0.686 nan 8.310 nan 0.000 0.493 65 K N -0.188 120.254 120.400 0.071 0.000 2.532 65 K HA 0.617 4.936 4.320 -0.000 0.000 0.265 65 K C -1.942 174.689 176.600 0.053 0.000 0.948 65 K CA -0.404 55.931 56.287 0.081 0.000 0.842 65 K CB 2.210 34.763 32.500 0.088 0.000 1.392 65 K HN 0.766 nan 8.250 nan 0.000 0.436 66 S N 1.542 117.272 115.700 0.051 0.000 2.680 66 S HA 0.514 4.984 4.470 -0.000 0.000 0.262 66 S C 0.189 174.808 174.600 0.032 0.000 1.138 66 S CA 0.599 58.820 58.200 0.034 0.000 1.072 66 S CB 0.521 63.738 63.200 0.028 0.000 1.097 66 S HN 1.068 nan 8.310 nan 0.000 0.468 67 G N 5.332 114.146 108.800 0.024 0.000 2.620 67 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.315 67 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.315 67 G C 0.465 175.380 174.900 0.025 0.000 1.179 67 G CA 0.679 45.790 45.100 0.018 0.000 0.971 67 G HN 0.685 nan 8.290 nan 0.000 0.544 68 N N 1.843 120.560 118.700 0.029 0.000 2.203 68 N HA 0.243 4.983 4.740 -0.000 0.000 0.207 68 N C 0.455 175.993 175.510 0.047 0.000 1.130 68 N CA 1.230 54.300 53.050 0.034 0.000 0.861 68 N CB 0.782 39.286 38.487 0.028 0.000 1.005 68 N HN 1.005 nan 8.380 nan 0.000 0.507 69 T N -1.891 112.696 114.554 0.056 0.000 2.841 69 T HA 0.778 5.128 4.350 -0.000 0.000 0.285 69 T C -0.236 174.527 174.700 0.106 0.000 0.991 69 T CA -0.836 61.310 62.100 0.077 0.000 0.966 69 T CB 2.304 71.214 68.868 0.071 0.000 0.962 69 T HN 0.049 nan 8.240 nan 0.000 0.438 70 A N 3.006 125.915 122.820 0.150 0.000 2.279 70 A HA 0.824 5.144 4.320 -0.000 0.000 0.303 70 A C 0.187 177.970 177.584 0.332 0.000 1.108 70 A CA -0.728 51.451 52.037 0.238 0.000 0.830 70 A CB 0.784 19.950 19.000 0.277 0.000 1.106 70 A HN 0.918 nan 8.150 nan 0.000 0.493 71 S N -0.485 115.394 115.700 0.298 0.000 2.541 71 S HA 0.574 5.043 4.470 -0.000 0.000 0.280 71 S C -1.334 173.203 174.600 -0.105 0.000 1.112 71 S CA -0.416 57.876 58.200 0.152 0.000 0.925 71 S CB 1.488 64.709 63.200 0.035 0.000 1.067 71 S HN 0.868 nan 8.310 nan 0.000 0.479 72 L N 2.640 123.541 121.223 -0.537 0.000 2.325 72 L HA 0.681 5.020 4.340 -0.000 0.000 0.281 72 L C -0.660 175.915 176.870 -0.491 0.000 1.004 72 L CA 0.296 54.625 54.840 -0.852 0.000 0.823 72 L CB 1.487 42.462 42.059 -1.807 0.000 1.236 72 L HN 0.607 nan 8.230 nan 0.000 0.415 73 T N 6.656 121.007 114.554 -0.338 0.000 2.771 73 T HA 0.592 4.942 4.350 -0.000 0.000 0.281 73 T C -0.160 174.365 174.700 -0.293 0.000 0.982 73 T CA -0.070 61.871 62.100 -0.264 0.000 0.978 73 T CB 0.674 69.430 68.868 -0.185 0.000 0.930 73 T HN 0.432 nan 8.240 nan 0.000 0.447 74 I N 3.722 124.094 120.570 -0.331 0.000 2.390 74 I HA 0.311 4.481 4.170 -0.000 0.000 0.283 74 I C 0.569 176.490 176.117 -0.326 0.000 1.016 74 I CA -0.686 60.342 61.300 -0.453 0.000 1.151 74 I CB 1.270 38.964 38.000 -0.510 0.000 1.293 74 I HN 0.612 nan 8.210 nan 0.000 0.458 75 S N 3.482 119.005 115.700 -0.294 0.000 2.654 75 S HA 0.690 5.160 4.470 -0.000 0.000 0.283 75 S C 0.775 175.289 174.600 -0.144 0.000 1.180 75 S CA -0.134 57.957 58.200 -0.182 0.000 1.021 75 S CB 1.718 64.836 63.200 -0.137 0.000 1.018 75 S HN 1.085 nan 8.310 nan 0.000 0.532 76 G N 1.211 109.966 108.800 -0.074 0.000 2.372 76 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.297 76 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.297 76 G C -0.121 174.824 174.900 0.076 0.000 1.005 76 G CA -0.083 45.014 45.100 -0.004 0.000 1.173 76 G HN 0.866 nan 8.290 nan 0.000 0.511 77 L N 0.598 121.822 121.223 0.001 0.000 2.640 77 L HA 0.067 4.407 4.340 -0.000 0.000 0.280 77 L C 1.028 177.974 176.870 0.126 0.000 1.229 77 L CA 0.322 55.184 54.840 0.038 0.000 0.919 77 L CB 0.185 42.233 42.059 -0.017 0.000 1.168 77 L HN 0.424 nan 8.230 nan 0.000 0.496 78 H N 2.685 121.738 119.070 -0.029 0.000 2.567 78 H HA 0.264 4.820 4.556 -0.000 0.000 0.345 78 H C 0.919 176.273 175.328 0.045 0.000 1.169 78 H CA -0.886 55.171 56.048 0.014 0.000 1.227 78 H CB 1.234 31.015 29.762 0.032 0.000 1.607 78 H HN 0.334 nan 8.280 nan 0.000 0.534 79 I N 0.757 121.423 120.570 0.160 0.000 2.264 79 I HA -0.197 3.972 4.170 -0.000 0.000 0.248 79 I C 1.969 178.180 176.117 0.157 0.000 1.111 79 I CA 1.208 62.588 61.300 0.132 0.000 1.382 79 I CB -0.794 37.266 38.000 0.100 0.000 1.060 79 I HN 0.717 nan 8.210 nan 0.000 0.418 80 E N 0.611 120.919 120.200 0.179 0.000 2.515 80 E HA -0.186 4.164 4.350 -0.000 0.000 0.201 80 E C 0.829 177.546 176.600 0.195 0.000 1.071 80 E CA 0.684 57.181 56.400 0.161 0.000 0.880 80 E CB -0.495 29.290 29.700 0.142 0.000 0.828 80 E HN 0.479 nan 8.360 nan 0.000 0.540 81 D N 1.553 122.092 120.400 0.231 0.000 2.277 81 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 81 D C 0.243 176.742 176.300 0.331 0.000 0.962 81 D CA 0.323 54.513 54.000 0.316 0.000 0.865 81 D CB -0.002 40.937 40.800 0.231 0.000 0.939 81 D HN 0.352 nan 8.370 nan 0.000 0.510 82 E N 0.234 120.568 120.200 0.224 0.000 2.467 82 E HA 0.304 4.654 4.350 -0.000 0.000 0.264 82 E C 0.688 177.397 176.600 0.183 0.000 1.020 82 E CA 0.384 56.903 56.400 0.199 0.000 0.945 82 E CB 0.614 30.401 29.700 0.146 0.000 0.942 82 E HN 0.209 nan 8.360 nan 0.000 0.449 83 G N 2.395 111.298 108.800 0.171 0.000 2.362 83 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.288 83 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.288 83 G C -1.723 173.199 174.900 0.037 0.000 1.305 83 G CA -0.970 44.164 45.100 0.057 0.000 0.910 83 G HN 0.444 nan 8.290 nan 0.000 0.518 84 D N 0.262 120.613 120.400 -0.082 0.000 2.198 84 D HA 0.595 5.235 4.640 -0.000 0.000 0.245 84 D C -0.806 175.276 176.300 -0.364 0.000 1.079 84 D CA 0.286 54.196 54.000 -0.150 0.000 0.854 84 D CB 1.075 41.800 40.800 -0.126 0.000 1.148 84 D HN 0.271 nan 8.370 nan 0.000 0.456 85 Y N 1.277 121.430 120.300 -0.245 0.000 2.360 85 Y HA 0.488 5.038 4.550 -0.000 0.000 0.337 85 Y C -0.233 175.491 175.900 -0.293 0.000 1.039 85 Y CA -0.797 57.271 58.100 -0.055 0.000 1.109 85 Y CB 1.015 39.580 38.460 0.174 0.000 1.201 85 Y HN 0.170 nan 8.280 nan 0.000 0.458 86 F N 1.920 122.162 119.950 0.487 0.000 2.529 86 F HA 0.542 5.069 4.527 -0.000 0.000 0.320 86 F C 0.123 176.077 175.800 0.257 0.000 1.118 86 F CA -1.264 56.953 58.000 0.361 0.000 0.915 86 F CB 0.975 40.168 39.000 0.323 0.000 1.161 86 F HN 0.585 nan 8.300 nan 0.000 0.445 87 c N 0.395 118.942 118.600 -0.088 0.000 2.411 87 c HA 0.911 5.481 4.570 -0.000 0.000 0.358 87 c C 0.255 174.210 174.090 -0.226 0.000 1.349 87 c CA -0.722 55.157 56.329 -0.749 0.000 2.326 87 c CB 1.153 42.782 42.510 -1.468 0.000 2.166 87 c HN 0.937 nan 8.230 nan 0.000 0.609 88 S N -0.293 115.193 115.700 -0.357 0.000 2.558 88 S HA 0.617 5.087 4.470 -0.000 0.000 0.277 88 S C -1.131 173.288 174.600 -0.302 0.000 1.143 88 S CA 0.083 58.030 58.200 -0.423 0.000 0.865 88 S CB 1.459 64.194 63.200 -0.777 0.000 1.102 88 S HN 1.706 nan 8.310 nan 0.000 0.454 89 S N 2.446 117.979 115.700 -0.278 0.000 2.595 89 S HA 0.738 5.207 4.470 -0.000 0.000 0.281 89 S C -1.092 173.384 174.600 -0.208 0.000 1.117 89 S CA -0.641 57.455 58.200 -0.173 0.000 0.873 89 S CB 1.267 64.419 63.200 -0.081 0.000 1.108 89 S HN 0.929 nan 8.310 nan 0.000 0.477 90 L N 3.485 124.566 121.223 -0.236 0.000 2.467 90 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 90 L C 0.591 177.233 176.870 -0.381 0.000 1.205 90 L CA 0.951 55.554 54.840 -0.395 0.000 0.828 90 L CB 0.917 42.587 42.059 -0.650 0.000 1.101 90 L HN 0.918 nan 8.230 nan 0.000 0.479 91 T N -0.909 113.444 114.554 -0.336 0.000 2.907 91 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 91 T C 0.166 174.848 174.700 -0.031 0.000 1.066 91 T CA -0.131 61.916 62.100 -0.088 0.000 1.012 91 T CB 1.294 70.145 68.868 -0.029 0.000 1.184 91 T HN 0.640 nan 8.240 nan 0.000 0.522 92 D N -0.334 120.204 120.400 0.231 0.000 2.324 92 D HA 0.054 4.693 4.640 -0.000 0.000 0.235 92 D C 1.034 177.409 176.300 0.124 0.000 1.095 92 D CA -0.143 54.036 54.000 0.299 0.000 0.871 92 D CB -0.160 40.804 40.800 0.273 0.000 0.906 92 D HN 0.579 nan 8.370 nan 0.000 0.522 93 R N -0.240 120.291 120.500 0.052 0.000 2.509 93 R HA 0.216 4.556 4.340 -0.000 0.000 0.300 93 R C -0.392 175.900 176.300 -0.014 0.000 0.985 93 R CA -0.194 55.918 56.100 0.020 0.000 1.092 93 R CB 0.274 30.582 30.300 0.012 0.000 1.237 93 R HN -0.084 nan 8.270 nan 0.000 0.546 94 S N 1.910 117.581 115.700 -0.047 0.000 3.681 94 S HA -0.118 4.352 4.470 -0.000 0.000 0.473 94 S C -0.628 173.915 174.600 -0.094 0.000 0.830 94 S CA 0.654 58.798 58.200 -0.094 0.000 1.355 94 S CB -0.595 62.573 63.200 -0.053 0.000 0.892 94 S HN 0.313 nan 8.310 nan 0.000 0.649 95 R N 0.204 120.639 120.500 -0.108 0.000 2.725 95 R HA 0.786 5.125 4.340 -0.000 0.000 0.277 95 R C -0.575 175.639 176.300 -0.143 0.000 0.987 95 R CA -0.835 55.166 56.100 -0.166 0.000 0.901 95 R CB 1.553 31.740 30.300 -0.189 0.000 1.207 95 R HN 0.400 nan 8.270 nan 0.000 0.463 96 I N 1.094 121.533 120.570 -0.218 0.000 2.619 96 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 96 I C -1.472 174.487 176.117 -0.264 0.000 1.100 96 I CA -0.664 60.556 61.300 -0.133 0.000 1.043 96 I CB 1.536 39.497 38.000 -0.064 0.000 1.239 96 I HN 0.440 nan 8.210 nan 0.000 0.420 97 F N 4.463 124.384 119.950 -0.049 0.000 2.458 97 F HA 0.742 5.269 4.527 -0.000 0.000 0.330 97 F C 1.073 176.882 175.800 0.015 0.000 1.082 97 F CA -0.243 57.737 58.000 -0.034 0.000 0.995 97 F CB 1.778 40.725 39.000 -0.088 0.000 1.170 97 F HN 0.541 nan 8.300 nan 0.000 0.478 98 G N 0.301 109.249 108.800 0.247 0.000 2.572 98 G HA2 0.373 4.333 3.960 -0.000 0.000 0.261 98 G HA3 0.373 4.333 3.960 -0.000 0.000 0.261 98 G C 0.966 176.053 174.900 0.312 0.000 1.197 98 G CA -0.256 44.967 45.100 0.205 0.000 0.870 98 G HN 0.930 nan 8.290 nan 0.000 0.548 99 G N -1.018 107.917 108.800 0.226 0.000 2.509 99 G HA2 0.440 4.400 3.960 -0.000 0.000 0.218 99 G HA3 0.440 4.400 3.960 -0.000 0.000 0.218 99 G C 1.039 176.128 174.900 0.316 0.000 1.124 99 G CA 0.995 46.235 45.100 0.234 0.000 0.776 99 G HN 2.004 nan 8.290 nan 0.000 0.547 100 G N -2.139 106.810 108.800 0.248 0.000 2.690 100 G HA2 0.184 4.144 3.960 -0.000 0.000 0.686 100 G HA3 0.184 4.144 3.960 -0.000 0.000 0.686 100 G C -0.609 174.232 174.900 -0.099 0.000 1.277 100 G CA -0.356 44.672 45.100 -0.120 0.000 0.799 100 G HN 0.683 nan 8.290 nan 0.000 0.613 101 T N 1.150 115.600 114.554 -0.173 0.000 2.881 101 T HA 0.504 4.854 4.350 -0.000 0.000 0.291 101 T C 0.125 174.821 174.700 -0.007 0.000 0.990 101 T CA -0.609 61.477 62.100 -0.023 0.000 0.976 101 T CB 1.657 70.565 68.868 0.066 0.000 0.970 101 T HN 0.759 nan 8.240 nan 0.000 0.438 102 K N 3.553 123.953 120.400 -0.001 0.000 2.310 102 K HA 0.444 4.763 4.320 -0.000 0.000 0.290 102 K C -0.589 176.035 176.600 0.040 0.000 1.077 102 K CA -0.404 55.897 56.287 0.023 0.000 0.922 102 K CB 0.322 32.818 32.500 -0.006 0.000 1.057 102 K HN 0.322 nan 8.250 nan 0.000 0.479 103 V N 4.612 124.598 119.914 0.121 0.000 2.432 103 V HA 0.169 4.289 4.120 -0.000 0.000 0.275 103 V C -0.024 176.107 176.094 0.061 0.000 1.043 103 V CA -0.351 61.996 62.300 0.079 0.000 0.925 103 V CB 1.505 33.398 31.823 0.116 0.000 0.985 103 V HN 0.849 nan 8.190 nan 0.000 0.466 104 T N 4.469 119.022 114.554 -0.002 0.000 2.855 104 T HA 0.485 4.835 4.350 -0.000 0.000 0.281 104 T C -0.299 174.416 174.700 0.025 0.000 1.007 104 T CA -0.372 61.724 62.100 -0.008 0.000 1.009 104 T CB 1.751 70.549 68.868 -0.117 0.000 0.983 104 T HN 0.314 nan 8.240 nan 0.000 0.455 105 V N 4.819 124.777 119.914 0.073 0.000 2.277 105 V HA 0.270 4.390 4.120 -0.000 0.000 0.269 105 V C 0.288 176.462 176.094 0.133 0.000 1.036 105 V CA -0.736 61.613 62.300 0.082 0.000 0.821 105 V CB 0.015 31.890 31.823 0.087 0.000 1.052 105 V HN 0.740 nan 8.190 nan 0.000 0.462 106 L N 3.786 125.091 121.223 0.136 0.000 2.578 106 L HA 0.173 4.513 4.340 -0.000 0.000 0.279 106 L C 1.417 178.406 176.870 0.198 0.000 1.227 106 L CA 0.859 55.852 54.840 0.256 0.000 0.900 106 L CB 0.116 42.294 42.059 0.197 0.000 1.144 106 L HN 0.722 nan 8.230 nan 0.000 0.496 107 G N 2.686 111.610 108.800 0.205 0.000 3.215 107 G HA2 0.191 4.150 3.960 -0.000 0.000 0.236 107 G HA3 0.191 4.150 3.960 -0.000 0.000 0.236 107 G C 0.009 174.852 174.900 -0.094 0.000 1.029 107 G CA -0.047 45.078 45.100 0.042 0.000 0.909 107 G HN 0.650 nan 8.290 nan 0.000 0.543 108 Q N -0.031 119.619 119.800 -0.249 0.000 2.501 108 Q HA 0.593 4.933 4.340 -0.000 0.000 0.288 108 Q C -3.134 172.752 176.000 -0.190 0.000 1.051 108 Q CA -2.133 53.490 55.803 -0.299 0.000 0.788 108 Q CB 1.312 29.755 28.738 -0.492 0.000 1.469 108 Q HN -0.153 nan 8.270 nan 0.000 0.416 109 P HA -0.072 nan 4.420 nan 0.000 0.266 109 P C -0.884 176.480 177.300 0.107 0.000 1.193 109 P CA 0.046 63.153 63.100 0.013 0.000 0.770 109 P CB 0.429 32.131 31.700 0.002 0.000 0.836 110 K N 1.810 122.319 120.400 0.181 0.000 2.489 110 K HA 0.360 4.680 4.320 -0.000 0.000 0.278 110 K C -0.747 175.989 176.600 0.227 0.000 1.000 110 K CA -0.090 56.361 56.287 0.273 0.000 1.012 110 K CB 0.002 32.626 32.500 0.207 0.000 0.903 110 K HN 0.514 nan 8.250 nan 0.000 0.485 111 A N 3.246 126.242 122.820 0.293 0.000 2.375 111 A HA 0.616 4.936 4.320 -0.000 0.000 0.295 111 A C -0.925 176.748 177.584 0.148 0.000 1.066 111 A CA -0.677 51.473 52.037 0.188 0.000 0.722 111 A CB 1.467 20.562 19.000 0.159 0.000 1.206 111 A HN 0.848 nan 8.150 nan 0.000 0.435 112 A N 3.569 126.436 122.820 0.078 0.000 2.322 112 A HA 0.757 5.077 4.320 -0.000 0.000 0.269 112 A C -2.470 175.069 177.584 -0.074 0.000 1.094 112 A CA -1.450 50.566 52.037 -0.034 0.000 0.807 112 A CB -0.415 18.602 19.000 0.030 0.000 1.047 112 A HN 0.552 nan 8.150 nan 0.000 0.487 113 P HA 0.078 nan 4.420 nan 0.000 0.266 113 P C -0.349 176.935 177.300 -0.027 0.000 1.195 113 P CA 0.291 63.327 63.100 -0.105 0.000 0.768 113 P CB 0.651 32.154 31.700 -0.329 0.000 0.838 114 S N 2.596 118.319 115.700 0.039 0.000 2.438 114 S HA 0.445 4.915 4.470 -0.000 0.000 0.316 114 S C -0.658 173.941 174.600 -0.001 0.000 1.084 114 S CA -0.703 57.504 58.200 0.012 0.000 1.107 114 S CB 0.000 63.218 63.200 0.030 0.000 0.981 114 S HN 0.287 nan 8.310 nan 0.000 0.466 115 V N 5.323 125.211 119.914 -0.044 0.000 2.555 115 V HA 0.821 4.940 4.120 -0.000 0.000 0.302 115 V C -0.680 175.360 176.094 -0.090 0.000 1.038 115 V CA -0.009 62.250 62.300 -0.069 0.000 0.887 115 V CB 1.990 33.745 31.823 -0.113 0.000 0.991 115 V HN 0.905 nan 8.190 nan 0.000 0.434 116 T N 7.880 122.374 114.554 -0.100 0.000 2.879 116 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 116 T C -1.141 173.421 174.700 -0.230 0.000 0.993 116 T CA -0.236 61.749 62.100 -0.191 0.000 0.975 116 T CB 1.265 70.023 68.868 -0.184 0.000 0.981 116 T HN 0.751 nan 8.240 nan 0.000 0.439 117 L N 3.988 125.030 121.223 -0.303 0.000 2.333 117 L HA 0.747 5.087 4.340 -0.000 0.000 0.280 117 L C -1.712 174.988 176.870 -0.283 0.000 1.004 117 L CA -0.631 54.101 54.840 -0.180 0.000 0.820 117 L CB 0.521 42.525 42.059 -0.092 0.000 1.247 117 L HN 0.521 nan 8.230 nan 0.000 0.416 118 F N 5.828 125.792 119.950 0.024 0.000 2.422 118 F HA 0.703 5.230 4.527 -0.000 0.000 0.333 118 F C -1.873 173.904 175.800 -0.038 0.000 1.095 118 F CA -1.760 56.243 58.000 0.005 0.000 1.038 118 F CB 1.116 40.113 39.000 -0.006 0.000 1.156 118 F HN 0.438 nan 8.300 nan 0.000 0.483 119 P HA 0.287 nan 4.420 nan 0.000 0.282 119 P C -2.697 174.486 177.300 -0.195 0.000 1.287 119 P CA -1.703 61.315 63.100 -0.137 0.000 0.792 119 P CB -0.042 31.680 31.700 0.037 0.000 1.163 120 P HA 0.032 nan 4.420 nan 0.000 0.267 120 P C 0.004 177.232 177.300 -0.120 0.000 1.205 120 P CA 0.254 63.162 63.100 -0.319 0.000 0.765 120 P CB -0.090 31.310 31.700 -0.500 0.000 0.828 121 S N 1.607 117.263 115.700 -0.074 0.000 2.566 121 S HA -0.010 4.459 4.470 -0.000 0.000 0.280 121 S C 1.247 175.846 174.600 -0.002 0.000 1.343 121 S CA 0.017 58.202 58.200 -0.025 0.000 1.036 121 S CB -0.025 63.152 63.200 -0.039 0.000 0.866 121 S HN 0.401 nan 8.310 nan 0.000 0.526 122 S N 1.664 117.380 115.700 0.026 0.000 2.402 122 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 122 S C 1.496 176.111 174.600 0.025 0.000 1.030 122 S CA 1.644 59.870 58.200 0.042 0.000 1.003 122 S CB -0.532 62.694 63.200 0.044 0.000 0.813 122 S HN 0.881 nan 8.310 nan 0.000 0.477 123 E N 0.716 120.920 120.200 0.006 0.000 2.318 123 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 123 E C 2.053 178.647 176.600 -0.010 0.000 0.998 123 E CA 0.287 56.687 56.400 -0.001 0.000 0.859 123 E CB -0.004 29.692 29.700 -0.007 0.000 0.812 123 E HN 0.601 nan 8.360 nan 0.000 0.492 124 E N 1.445 121.631 120.200 -0.023 0.000 2.046 124 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 124 E C 2.104 178.691 176.600 -0.022 0.000 0.982 124 E CA 0.521 56.900 56.400 -0.036 0.000 0.800 124 E CB 0.083 29.745 29.700 -0.064 0.000 0.756 124 E HN 0.189 nan 8.360 nan 0.000 0.449 125 L N 0.708 121.926 121.223 -0.009 0.000 2.079 125 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 125 L C 2.699 179.587 176.870 0.030 0.000 1.081 125 L CA 1.363 56.219 54.840 0.026 0.000 0.752 125 L CB -0.423 41.680 42.059 0.074 0.000 0.896 125 L HN 0.232 nan 8.230 nan 0.000 0.433 126 Q N -0.261 119.553 119.800 0.023 0.000 2.135 126 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 126 Q C 1.929 177.935 176.000 0.010 0.000 0.981 126 Q CA 1.512 57.327 55.803 0.019 0.000 0.856 126 Q CB -0.197 28.550 28.738 0.015 0.000 0.902 126 Q HN 0.552 nan 8.270 nan 0.000 0.425 127 A N 0.581 123.402 122.820 0.001 0.000 2.327 127 A HA 0.023 4.343 4.320 -0.000 0.000 0.228 127 A C 0.275 177.856 177.584 -0.005 0.000 1.275 127 A CA -0.088 51.946 52.037 -0.005 0.000 0.875 127 A CB -0.025 18.966 19.000 -0.015 0.000 0.925 127 A HN 0.395 nan 8.150 nan 0.000 0.493 128 N N -0.874 117.829 118.700 0.004 0.000 2.776 128 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 128 N C -0.559 174.951 175.510 0.001 0.000 1.112 128 N CA 1.480 54.535 53.050 0.009 0.000 0.733 128 N CB -1.044 37.448 38.487 0.007 0.000 1.097 128 N HN 0.751 nan 8.380 nan 0.000 0.558 129 K N -0.679 119.714 120.400 -0.012 0.000 2.512 129 K HA 0.835 5.155 4.320 -0.000 0.000 0.263 129 K C -1.061 175.504 176.600 -0.058 0.000 0.966 129 K CA -0.476 55.792 56.287 -0.033 0.000 0.851 129 K CB 2.066 34.539 32.500 -0.045 0.000 1.395 129 K HN 0.100 nan 8.250 nan 0.000 0.440 130 A N 0.922 123.687 122.820 -0.092 0.000 2.422 130 A HA 0.691 5.011 4.320 -0.000 0.000 0.302 130 A C -1.198 176.262 177.584 -0.207 0.000 1.041 130 A CA -0.569 51.359 52.037 -0.180 0.000 0.708 130 A CB 1.721 20.604 19.000 -0.196 0.000 1.257 130 A HN 0.474 nan 8.150 nan 0.000 0.414 131 T N 3.051 117.463 114.554 -0.236 0.000 2.937 131 T HA 0.461 4.811 4.350 -0.000 0.000 0.297 131 T C -0.589 173.987 174.700 -0.207 0.000 0.991 131 T CA -0.264 61.724 62.100 -0.188 0.000 0.990 131 T CB 0.601 69.422 68.868 -0.079 0.000 0.991 131 T HN 0.508 nan 8.240 nan 0.000 0.440 132 L N 3.060 124.130 121.223 -0.255 0.000 2.305 132 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 132 L C -0.263 176.644 176.870 0.061 0.000 1.085 132 L CA -0.937 53.823 54.840 -0.133 0.000 0.813 132 L CB 1.013 42.981 42.059 -0.151 0.000 1.157 132 L HN 0.313 nan 8.230 nan 0.000 0.436 133 V N 2.751 122.765 119.914 0.167 0.000 2.350 133 V HA 0.192 4.312 4.120 -0.000 0.000 0.285 133 V C -0.290 175.901 176.094 0.161 0.000 1.014 133 V CA -0.506 61.861 62.300 0.111 0.000 0.831 133 V CB 1.617 33.534 31.823 0.157 0.000 1.000 133 V HN 0.888 nan 8.190 nan 0.000 0.433 134 c N 7.868 126.513 118.600 0.075 0.000 2.271 134 c HA 0.726 5.296 4.570 -0.000 0.000 0.323 134 c C -0.354 173.709 174.090 -0.045 0.000 1.245 134 c CA -0.518 55.825 56.329 0.023 0.000 1.548 134 c CB -0.798 41.676 42.510 -0.060 0.000 2.214 134 c HN 0.852 nan 8.230 nan 0.000 0.477 135 L N 7.406 128.627 121.223 -0.004 0.000 2.322 135 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 135 L C -0.410 176.481 176.870 0.035 0.000 1.014 135 L CA -0.426 54.432 54.840 0.030 0.000 0.815 135 L CB 1.483 43.605 42.059 0.105 0.000 1.247 135 L HN 0.541 nan 8.230 nan 0.000 0.421 136 I N 2.453 123.073 120.570 0.083 0.000 2.466 136 I HA 0.570 4.739 4.170 -0.000 0.000 0.289 136 I C -0.281 176.015 176.117 0.299 0.000 1.026 136 I CA -0.229 61.151 61.300 0.134 0.000 1.078 136 I CB 2.088 40.133 38.000 0.075 0.000 1.249 136 I HN 0.667 nan 8.210 nan 0.000 0.429 137 S N 2.429 118.303 115.700 0.289 0.000 2.638 137 S HA 0.452 4.922 4.470 -0.000 0.000 0.274 137 S C -0.539 174.173 174.600 0.188 0.000 1.157 137 S CA -0.749 57.569 58.200 0.196 0.000 0.826 137 S CB 2.127 65.383 63.200 0.093 0.000 1.139 137 S HN 0.756 nan 8.310 nan 0.000 0.474 138 D N 0.187 120.605 120.400 0.030 0.000 2.811 138 D HA -0.146 4.494 4.640 -0.000 0.000 0.231 138 D C -0.221 176.139 176.300 0.102 0.000 1.157 138 D CA 1.499 55.517 54.000 0.029 0.000 0.716 138 D CB -1.741 39.087 40.800 0.047 0.000 1.077 138 D HN 0.587 nan 8.370 nan 0.000 0.428 139 F N -0.938 119.030 119.950 0.030 0.000 2.497 139 F HA 0.733 5.260 4.527 -0.000 0.000 0.331 139 F C -0.416 175.515 175.800 0.219 0.000 1.060 139 F CA -1.324 56.655 58.000 -0.034 0.000 0.989 139 F CB 1.250 40.040 39.000 -0.350 0.000 1.245 139 F HN -0.107 nan 8.300 nan 0.000 0.486 140 Y N 1.686 122.179 120.300 0.322 0.000 2.424 140 Y HA 0.411 4.961 4.550 -0.000 0.000 0.323 140 Y C -3.018 173.125 175.900 0.405 0.000 1.174 140 Y CA -2.587 55.717 58.100 0.339 0.000 1.060 140 Y CB 1.948 40.540 38.460 0.220 0.000 1.314 140 Y HN 0.496 nan 8.280 nan 0.000 0.439 141 P HA 0.141 nan 4.420 nan 0.000 0.270 141 P C 0.247 177.367 177.300 -0.300 0.000 1.223 141 P CA 0.216 62.792 63.100 -0.873 0.000 0.785 141 P CB 0.767 32.134 31.700 -0.555 0.000 0.923 142 G N 0.464 108.785 108.800 -0.799 0.000 3.180 142 G HA2 0.374 4.334 3.960 -0.000 0.000 0.252 142 G HA3 0.374 4.334 3.960 -0.000 0.000 0.252 142 G C 0.038 174.824 174.900 -0.189 0.000 0.871 142 G CA 0.009 44.616 45.100 -0.821 0.000 1.979 142 G HN 0.701 nan 8.290 nan 0.000 0.624 143 A N 0.256 123.133 122.820 0.094 0.000 2.381 143 A HA 0.793 5.113 4.320 -0.000 0.000 0.299 143 A C -0.438 177.186 177.584 0.067 0.000 1.049 143 A CA -0.432 51.633 52.037 0.046 0.000 0.715 143 A CB 1.814 20.773 19.000 -0.067 0.000 1.222 143 A HN 1.298 nan 8.150 nan 0.000 0.428 144 V N -0.866 119.041 119.914 -0.012 0.000 3.181 144 V HA 0.945 5.065 4.120 -0.000 0.000 0.308 144 V C -0.526 175.530 176.094 -0.065 0.000 1.214 144 V CA -0.621 61.611 62.300 -0.112 0.000 1.053 144 V CB 1.607 33.221 31.823 -0.347 0.000 1.069 144 V HN 0.772 nan 8.190 nan 0.000 0.441 145 T N 1.468 115.976 114.554 -0.077 0.000 2.841 145 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 145 T C -0.795 173.865 174.700 -0.066 0.000 0.991 145 T CA -0.329 61.745 62.100 -0.045 0.000 0.966 145 T CB 1.484 70.331 68.868 -0.035 0.000 0.962 145 T HN 0.793 nan 8.240 nan 0.000 0.438 146 V N 2.686 122.577 119.914 -0.037 0.000 2.459 146 V HA 0.857 4.977 4.120 -0.000 0.000 0.295 146 V C -0.041 176.028 176.094 -0.042 0.000 1.029 146 V CA -0.814 61.438 62.300 -0.080 0.000 0.874 146 V CB 1.424 33.221 31.823 -0.043 0.000 0.985 146 V HN 1.055 nan 8.190 nan 0.000 0.438 147 A N 4.380 127.120 122.820 -0.135 0.000 2.356 147 A HA 0.810 5.130 4.320 -0.000 0.000 0.310 147 A C -1.581 175.932 177.584 -0.117 0.000 1.075 147 A CA -0.515 51.498 52.037 -0.040 0.000 0.746 147 A CB 0.877 19.861 19.000 -0.027 0.000 1.221 147 A HN 0.793 nan 8.150 nan 0.000 0.443 148 W N 1.602 122.922 121.300 0.032 0.000 2.551 148 W HA 0.646 5.305 4.660 -0.000 0.000 0.330 148 W C 0.120 176.675 176.519 0.060 0.000 1.063 148 W CA -0.182 57.197 57.345 0.057 0.000 1.222 148 W CB 1.959 31.463 29.460 0.074 0.000 1.349 148 W HN 0.542 nan 8.180 nan 0.000 0.536 149 K N 2.094 122.682 120.400 0.313 0.000 2.443 149 K HA 0.704 5.023 4.320 -0.000 0.000 0.252 149 K C -0.879 175.765 176.600 0.072 0.000 0.933 149 K CA -0.990 55.385 56.287 0.147 0.000 0.792 149 K CB 2.084 34.612 32.500 0.047 0.000 1.185 149 K HN 0.441 nan 8.250 nan 0.000 0.425 150 A N 3.568 126.290 122.820 -0.164 0.000 2.260 150 A HA 0.347 4.667 4.320 -0.000 0.000 0.312 150 A C 0.082 177.359 177.584 -0.511 0.000 1.321 150 A CA -0.152 51.417 52.037 -0.780 0.000 0.928 150 A CB -0.019 18.383 19.000 -0.997 0.000 1.158 150 A HN 0.951 nan 8.150 nan 0.000 0.542 151 D N 1.879 122.010 120.400 -0.448 0.000 4.372 151 D HA -0.237 4.403 4.640 -0.000 0.000 0.169 151 D C 1.137 177.373 176.300 -0.106 0.000 0.680 151 D CA 2.301 56.193 54.000 -0.181 0.000 1.152 151 D CB -1.147 39.603 40.800 -0.083 0.000 0.585 151 D HN 0.570 nan 8.370 nan 0.000 0.493 152 S N -0.515 115.142 115.700 -0.071 0.000 2.559 152 S HA 0.196 4.666 4.470 -0.000 0.000 0.226 152 S C 0.193 174.777 174.600 -0.026 0.000 1.030 152 S CA -0.092 58.085 58.200 -0.038 0.000 0.956 152 S CB 0.988 64.175 63.200 -0.022 0.000 0.900 152 S HN 0.294 nan 8.310 nan 0.000 0.510 153 S N 4.137 119.814 115.700 -0.039 0.000 2.465 153 S HA 0.359 4.829 4.470 -0.000 0.000 0.279 153 S C -2.589 172.016 174.600 0.007 0.000 1.201 153 S CA -0.983 57.210 58.200 -0.011 0.000 1.053 153 S CB 0.637 63.835 63.200 -0.003 0.000 0.953 153 S HN 0.124 nan 8.310 nan 0.000 0.488 154 P HA 0.067 nan 4.420 nan 0.000 0.264 154 P C -1.008 176.341 177.300 0.081 0.000 1.183 154 P CA -0.014 63.123 63.100 0.063 0.000 0.763 154 P CB 0.375 32.107 31.700 0.054 0.000 0.807 155 V N 5.175 125.166 119.914 0.130 0.000 2.398 155 V HA 0.174 4.294 4.120 -0.000 0.000 0.282 155 V C 0.935 177.111 176.094 0.136 0.000 1.014 155 V CA -0.117 62.264 62.300 0.135 0.000 0.838 155 V CB 1.188 33.125 31.823 0.191 0.000 1.018 155 V HN 0.520 nan 8.190 nan 0.000 0.432 156 K N 2.542 122.998 120.400 0.094 0.000 2.352 156 K HA 0.366 4.686 4.320 -0.000 0.000 0.194 156 K C 0.902 177.530 176.600 0.047 0.000 1.038 156 K CA 0.372 56.709 56.287 0.083 0.000 1.023 156 K CB 0.801 33.343 32.500 0.071 0.000 0.840 156 K HN 0.680 nan 8.250 nan 0.000 0.519 157 A N 0.664 123.503 122.820 0.032 0.000 2.366 157 A HA 0.484 4.803 4.320 -0.000 0.000 0.272 157 A C 0.885 178.447 177.584 -0.038 0.000 1.135 157 A CA 0.482 52.523 52.037 0.008 0.000 0.804 157 A CB 0.031 19.042 19.000 0.019 0.000 1.064 157 A HN 0.427 nan 8.150 nan 0.000 0.499 158 G N 1.109 109.879 108.800 -0.049 0.000 2.132 158 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.234 158 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.234 158 G C -0.001 174.814 174.900 -0.142 0.000 0.989 158 G CA 0.056 45.101 45.100 -0.092 0.000 0.676 158 G HN 1.338 nan 8.290 nan 0.000 0.522 159 V N 1.103 120.957 119.914 -0.100 0.000 2.407 159 V HA 0.607 4.727 4.120 -0.000 0.000 0.278 159 V C -0.121 175.983 176.094 0.016 0.000 1.037 159 V CA -0.623 61.622 62.300 -0.092 0.000 0.900 159 V CB 1.683 33.504 31.823 -0.004 0.000 0.983 159 V HN 0.295 nan 8.190 nan 0.000 0.459 160 E N 2.755 122.995 120.200 0.067 0.000 2.199 160 E HA 0.577 4.927 4.350 -0.000 0.000 0.265 160 E C -0.813 175.921 176.600 0.224 0.000 0.882 160 E CA -0.431 56.044 56.400 0.126 0.000 0.759 160 E CB 2.344 32.101 29.700 0.095 0.000 1.148 160 E HN 0.630 nan 8.360 nan 0.000 0.412 161 T N 1.325 115.992 114.554 0.189 0.000 2.881 161 T HA 0.385 4.734 4.350 -0.000 0.000 0.290 161 T C 0.028 174.830 174.700 0.169 0.000 1.000 161 T CA -0.767 61.451 62.100 0.197 0.000 0.978 161 T CB 1.564 70.535 68.868 0.172 0.000 0.997 161 T HN 0.507 nan 8.240 nan 0.000 0.443 162 T N 0.401 115.064 114.554 0.181 0.000 2.899 162 T HA 0.489 4.838 4.350 -0.000 0.000 0.284 162 T C 0.357 175.145 174.700 0.148 0.000 1.004 162 T CA -0.568 61.628 62.100 0.160 0.000 1.043 162 T CB 0.735 69.708 68.868 0.175 0.000 1.013 162 T HN 0.393 nan 8.240 nan 0.000 0.518 163 T N 4.082 118.716 114.554 0.134 0.000 2.907 163 T HA 0.379 4.728 4.350 -0.000 0.000 0.298 163 T C -2.275 172.527 174.700 0.170 0.000 1.017 163 T CA -0.589 61.593 62.100 0.137 0.000 1.118 163 T CB 0.447 69.385 68.868 0.116 0.000 0.948 163 T HN 0.547 nan 8.240 nan 0.000 0.531 164 P HA 0.209 nan 4.420 nan 0.000 0.267 164 P C -0.826 176.650 177.300 0.292 0.000 1.205 164 P CA -0.241 63.024 63.100 0.276 0.000 0.765 164 P CB 0.461 32.333 31.700 0.286 0.000 0.828 165 S N 1.942 117.788 115.700 0.244 0.000 2.632 165 S HA 0.522 4.992 4.470 -0.000 0.000 0.289 165 S C -0.616 173.933 174.600 -0.084 0.000 1.115 165 S CA -1.123 57.164 58.200 0.145 0.000 0.889 165 S CB 1.539 64.784 63.200 0.075 0.000 1.116 165 S HN 0.084 nan 8.310 nan 0.000 0.486 166 K N 1.741 121.978 120.400 -0.271 0.000 2.322 166 K HA 0.255 4.575 4.320 -0.000 0.000 0.283 166 K C 0.190 176.622 176.600 -0.280 0.000 1.042 166 K CA 0.028 56.003 56.287 -0.520 0.000 0.958 166 K CB 0.720 32.970 32.500 -0.416 0.000 0.984 166 K HN 0.687 nan 8.250 nan 0.000 0.473 167 Q N 0.348 119.976 119.800 -0.287 0.000 2.185 167 Q HA 0.158 4.498 4.340 -0.000 0.000 0.225 167 Q C 1.278 177.197 176.000 -0.135 0.000 0.983 167 Q CA -0.538 55.168 55.803 -0.162 0.000 0.950 167 Q CB 0.751 29.406 28.738 -0.138 0.000 1.176 167 Q HN 0.503 nan 8.270 nan 0.000 0.510 168 S N 1.508 117.156 115.700 -0.087 0.000 2.374 168 S HA -0.178 4.291 4.470 -0.000 0.000 0.227 168 S C 1.223 175.778 174.600 -0.075 0.000 1.037 168 S CA 1.860 60.019 58.200 -0.069 0.000 1.024 168 S CB -0.379 62.794 63.200 -0.046 0.000 0.861 168 S HN 0.699 nan 8.310 nan 0.000 0.456 169 N N 1.300 119.953 118.700 -0.078 0.000 2.434 169 N HA 0.025 4.765 4.740 -0.000 0.000 0.196 169 N C -0.308 175.148 175.510 -0.090 0.000 1.183 169 N CA 0.146 53.153 53.050 -0.070 0.000 0.849 169 N CB -0.812 37.643 38.487 -0.053 0.000 0.992 169 N HN 0.165 nan 8.380 nan 0.000 0.460 170 N N -1.115 117.510 118.700 -0.125 0.000 2.800 170 N HA -0.181 4.558 4.740 -0.000 0.000 0.250 170 N C -0.770 174.658 175.510 -0.135 0.000 1.078 170 N CA 0.958 53.921 53.050 -0.146 0.000 0.804 170 N CB -1.222 37.208 38.487 -0.094 0.000 1.135 170 N HN 0.595 nan 8.380 nan 0.000 0.565 171 K N -0.817 119.497 120.400 -0.143 0.000 2.416 171 K HA 0.555 4.875 4.320 -0.000 0.000 0.244 171 K C -0.283 176.118 176.600 -0.332 0.000 1.044 171 K CA -0.498 55.754 56.287 -0.058 0.000 0.972 171 K CB 0.703 33.200 32.500 -0.006 0.000 1.286 171 K HN -0.065 nan 8.250 nan 0.000 0.500 172 Y N -0.469 119.569 120.300 -0.437 0.000 2.567 172 Y HA 0.608 5.158 4.550 -0.000 0.000 0.333 172 Y C -0.353 175.067 175.900 -0.801 0.000 1.106 172 Y CA -0.885 56.831 58.100 -0.639 0.000 1.157 172 Y CB 2.107 40.105 38.460 -0.769 0.000 1.277 172 Y HN 0.571 nan 8.280 nan 0.000 0.490 173 A N 0.778 123.460 122.820 -0.230 0.000 2.422 173 A HA 0.932 5.252 4.320 -0.000 0.000 0.302 173 A C -1.388 176.318 177.584 0.204 0.000 1.041 173 A CA -0.216 51.830 52.037 0.015 0.000 0.708 173 A CB 1.047 20.056 19.000 0.015 0.000 1.257 173 A HN 0.932 nan 8.150 nan 0.000 0.414 174 A N 0.870 123.891 122.820 0.336 0.000 2.530 174 A HA 1.000 5.319 4.320 -0.000 0.000 0.288 174 A C -0.137 177.545 177.584 0.164 0.000 1.172 174 A CA 0.058 52.249 52.037 0.257 0.000 0.733 174 A CB 1.363 20.541 19.000 0.297 0.000 1.320 174 A HN 2.372 nan 8.150 nan 0.000 0.419 175 S N -0.721 115.050 115.700 0.118 0.000 2.618 175 S HA 0.869 5.339 4.470 -0.000 0.000 0.277 175 S C -0.695 173.904 174.600 -0.001 0.000 1.138 175 S CA -0.093 58.114 58.200 0.012 0.000 0.844 175 S CB 1.523 64.722 63.200 -0.002 0.000 1.127 175 S HN 2.019 nan 8.310 nan 0.000 0.474 176 S N 0.184 115.794 115.700 -0.150 0.000 2.533 176 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 176 S C -2.342 172.221 174.600 -0.062 0.000 1.143 176 S CA -0.589 57.650 58.200 0.066 0.000 0.891 176 S CB 0.892 64.254 63.200 0.270 0.000 1.105 176 S HN 0.681 nan 8.310 nan 0.000 0.468 177 Y N 2.337 122.742 120.300 0.174 0.000 2.406 177 Y HA 0.649 5.199 4.550 -0.000 0.000 0.340 177 Y C -0.606 175.069 175.900 -0.373 0.000 0.975 177 Y CA -0.838 57.242 58.100 -0.034 0.000 1.056 177 Y CB 1.840 40.273 38.460 -0.045 0.000 1.210 177 Y HN 0.584 nan 8.280 nan 0.000 0.448 178 L N 2.787 123.650 121.223 -0.601 0.000 2.298 178 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 178 L C -0.524 176.080 176.870 -0.443 0.000 1.013 178 L CA -0.092 54.252 54.840 -0.826 0.000 0.824 178 L CB 1.267 42.395 42.059 -1.552 0.000 1.221 178 L HN 0.530 nan 8.230 nan 0.000 0.418 179 S N 5.936 121.461 115.700 -0.291 0.000 2.452 179 S HA 0.644 5.113 4.470 -0.000 0.000 0.284 179 S C -0.263 174.227 174.600 -0.183 0.000 1.171 179 S CA -0.401 57.680 58.200 -0.199 0.000 1.064 179 S CB 0.308 63.428 63.200 -0.133 0.000 0.967 179 S HN 0.504 nan 8.310 nan 0.000 0.484 180 L N 2.361 123.478 121.223 -0.177 0.000 2.303 180 L HA 0.599 4.939 4.340 -0.000 0.000 0.266 180 L C 0.743 177.590 176.870 -0.039 0.000 1.011 180 L CA -0.970 53.808 54.840 -0.103 0.000 0.818 180 L CB 1.969 43.950 42.059 -0.130 0.000 1.326 180 L HN 0.568 nan 8.230 nan 0.000 0.435 181 T N -2.865 111.704 114.554 0.026 0.000 2.909 181 T HA 0.283 4.632 4.350 -0.000 0.000 0.289 181 T C -2.034 172.728 174.700 0.104 0.000 1.005 181 T CA -1.785 60.343 62.100 0.047 0.000 1.084 181 T CB 1.497 70.398 68.868 0.056 0.000 0.975 181 T HN 0.297 nan 8.240 nan 0.000 0.509 182 P HA -0.122 nan 4.420 nan 0.000 0.217 182 P C 1.185 178.600 177.300 0.192 0.000 1.148 182 P CA 1.065 64.264 63.100 0.165 0.000 0.834 182 P CB 0.127 31.894 31.700 0.112 0.000 0.783 183 E N -0.680 119.599 120.200 0.132 0.000 2.072 183 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 183 E C 2.139 178.820 176.600 0.136 0.000 0.982 183 E CA 1.148 57.610 56.400 0.104 0.000 0.803 183 E CB -0.775 28.965 29.700 0.067 0.000 0.755 183 E HN 0.386 nan 8.360 nan 0.000 0.453 184 Q N -0.626 119.290 119.800 0.194 0.000 2.124 184 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 184 Q C 1.974 178.261 176.000 0.478 0.000 0.977 184 Q CA 1.166 57.156 55.803 0.312 0.000 0.850 184 Q CB -0.330 28.597 28.738 0.315 0.000 0.901 184 Q HN 0.482 nan 8.270 nan 0.000 0.429 185 W N 1.904 123.315 121.300 0.184 0.000 2.381 185 W HA -0.140 4.520 4.660 -0.000 0.000 0.301 185 W C 1.220 177.877 176.519 0.230 0.000 1.205 185 W CA 0.980 58.438 57.345 0.188 0.000 1.285 185 W CB 0.132 29.613 29.460 0.035 0.000 1.133 185 W HN 0.015 nan 8.180 nan 0.000 0.521 186 K N 0.370 120.746 120.400 -0.039 0.000 2.228 186 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 186 K C 2.161 178.672 176.600 -0.149 0.000 1.051 186 K CA 1.604 57.769 56.287 -0.204 0.000 0.960 186 K CB -0.261 32.210 32.500 -0.049 0.000 0.743 186 K HN 0.068 nan 8.250 nan 0.000 0.458 187 S N 0.067 115.725 115.700 -0.070 0.000 2.562 187 S HA -0.001 4.469 4.470 -0.000 0.000 0.221 187 S C 0.620 175.062 174.600 -0.263 0.000 0.975 187 S CA -0.132 57.978 58.200 -0.150 0.000 0.918 187 S CB -0.179 62.927 63.200 -0.157 0.000 0.772 187 S HN 0.148 nan 8.310 nan 0.000 0.531 188 H N 0.698 119.727 119.070 -0.068 0.000 2.544 188 H HA 0.402 4.957 4.556 -0.000 0.000 0.342 188 H C 0.881 176.102 175.328 -0.180 0.000 1.185 188 H CA -0.515 55.457 56.048 -0.127 0.000 1.264 188 H CB 1.728 31.367 29.762 -0.205 0.000 1.607 188 H HN 0.137 nan 8.280 nan 0.000 0.550 189 K N 0.731 121.120 120.400 -0.017 0.000 2.007 189 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 189 K C 0.107 176.662 176.600 -0.077 0.000 1.047 189 K CA 1.097 57.347 56.287 -0.062 0.000 0.937 189 K CB 0.291 32.767 32.500 -0.041 0.000 0.718 189 K HN 0.581 nan 8.250 nan 0.000 0.438 190 S N -2.133 113.522 115.700 -0.075 0.000 2.587 190 S HA 0.380 4.850 4.470 -0.000 0.000 0.269 190 S C -1.582 173.004 174.600 -0.023 0.000 1.154 190 S CA -1.111 57.100 58.200 0.019 0.000 0.824 190 S CB 0.729 63.954 63.200 0.042 0.000 1.118 190 S HN 0.101 nan 8.310 nan 0.000 0.462 191 Y N 0.328 120.756 120.300 0.215 0.000 2.485 191 Y HA 0.736 5.286 4.550 -0.000 0.000 0.345 191 Y C 0.122 176.140 175.900 0.196 0.000 0.998 191 Y CA -0.458 57.788 58.100 0.243 0.000 1.059 191 Y CB 2.783 41.489 38.460 0.410 0.000 1.234 191 Y HN 0.823 nan 8.280 nan 0.000 0.461 192 S N 1.340 117.209 115.700 0.281 0.000 2.561 192 S HA 0.331 4.801 4.470 -0.000 0.000 0.303 192 S C -1.246 173.285 174.600 -0.115 0.000 1.110 192 S CA -0.672 57.572 58.200 0.074 0.000 1.034 192 S CB 1.291 64.496 63.200 0.009 0.000 1.010 192 S HN 0.764 nan 8.310 nan 0.000 0.482 193 c N 4.165 122.543 118.600 -0.369 0.000 2.347 193 c HA 0.496 5.065 4.570 -0.000 0.000 0.353 193 c C -0.255 173.561 174.090 -0.458 0.000 1.273 193 c CA -0.182 55.663 56.329 -0.806 0.000 1.861 193 c CB -0.680 41.275 42.510 -0.926 0.000 2.420 193 c HN 0.843 nan 8.230 nan 0.000 0.542 194 Q N 4.364 123.905 119.800 -0.432 0.000 2.327 194 Q HA 0.506 4.846 4.340 -0.000 0.000 0.270 194 Q C -1.147 174.712 176.000 -0.235 0.000 1.022 194 Q CA -0.428 55.223 55.803 -0.253 0.000 0.773 194 Q CB 2.187 30.826 28.738 -0.165 0.000 1.251 194 Q HN 0.641 nan 8.270 nan 0.000 0.457 195 V N 3.018 122.812 119.914 -0.200 0.000 2.313 195 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 195 V C -0.097 175.916 176.094 -0.135 0.000 1.017 195 V CA -0.427 61.760 62.300 -0.188 0.000 0.823 195 V CB 1.486 33.176 31.823 -0.220 0.000 1.010 195 V HN 0.730 nan 8.190 nan 0.000 0.443 196 T N 4.845 119.335 114.554 -0.106 0.000 2.845 196 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 196 T C -0.476 174.202 174.700 -0.036 0.000 0.980 196 T CA -0.116 61.946 62.100 -0.064 0.000 1.071 196 T CB 0.304 69.137 68.868 -0.057 0.000 0.941 196 T HN 0.744 nan 8.240 nan 0.000 0.487 197 H N 2.796 121.785 119.070 -0.134 0.000 3.149 197 H HA 0.119 4.675 4.556 -0.000 0.000 0.334 197 H C -0.573 174.709 175.328 -0.076 0.000 1.000 197 H CA -0.350 55.614 56.048 -0.140 0.000 1.415 197 H CB 0.865 30.507 29.762 -0.200 0.000 1.819 197 H HN 0.638 nan 8.280 nan 0.000 0.486 198 E N 3.701 123.609 120.200 -0.487 0.000 2.269 198 E HA -0.226 4.124 4.350 -0.000 0.000 0.223 198 E C 1.063 177.574 176.600 -0.149 0.000 1.244 198 E CA 1.390 57.578 56.400 -0.354 0.000 0.713 198 E CB -1.700 27.716 29.700 -0.473 0.000 1.178 198 E HN 1.148 nan 8.360 nan 0.000 0.370 199 G N -1.288 107.450 108.800 -0.103 0.000 2.284 199 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.247 199 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.247 199 G C 0.383 175.264 174.900 -0.032 0.000 1.012 199 G CA 0.408 45.474 45.100 -0.056 0.000 0.618 199 G HN 0.433 nan 8.290 nan 0.000 0.521 200 S N 0.954 116.645 115.700 -0.015 0.000 2.475 200 S HA 0.671 5.141 4.470 -0.000 0.000 0.298 200 S C 0.036 174.633 174.600 -0.006 0.000 1.119 200 S CA -0.031 58.170 58.200 0.001 0.000 1.085 200 S CB 1.804 65.021 63.200 0.028 0.000 1.028 200 S HN 0.408 nan 8.310 nan 0.000 0.489 201 T N 2.904 117.444 114.554 -0.023 0.000 2.795 201 T HA 0.490 4.839 4.350 -0.000 0.000 0.282 201 T C -0.355 174.315 174.700 -0.049 0.000 0.980 201 T CA -0.443 61.631 62.100 -0.043 0.000 1.012 201 T CB 0.962 69.801 68.868 -0.049 0.000 0.936 201 T HN 0.312 nan 8.240 nan 0.000 0.457 202 V N 3.428 123.299 119.914 -0.071 0.000 2.483 202 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 202 V C 0.052 176.084 176.094 -0.103 0.000 1.035 202 V CA -0.754 61.499 62.300 -0.078 0.000 0.896 202 V CB 1.695 33.467 31.823 -0.085 0.000 0.986 202 V HN 0.897 nan 8.190 nan 0.000 0.447 203 E N 3.843 123.987 120.200 -0.093 0.000 2.272 203 E HA 0.584 4.933 4.350 -0.000 0.000 0.269 203 E C -1.516 175.026 176.600 -0.097 0.000 0.877 203 E CA -0.909 55.426 56.400 -0.109 0.000 0.755 203 E CB 1.905 31.553 29.700 -0.087 0.000 1.192 203 E HN 0.447 nan 8.360 nan 0.000 0.422 204 K N 1.859 122.189 120.400 -0.117 0.000 2.385 204 K HA 0.558 4.878 4.320 -0.000 0.000 0.248 204 K C -1.154 175.410 176.600 -0.060 0.000 0.955 204 K CA -0.814 55.419 56.287 -0.090 0.000 0.816 204 K CB 2.152 34.584 32.500 -0.114 0.000 1.250 204 K HN 0.591 nan 8.250 nan 0.000 0.434 205 T N 0.337 114.886 114.554 -0.009 0.000 2.916 205 T HA 0.521 4.871 4.350 -0.000 0.000 0.298 205 T C -0.522 174.243 174.700 0.109 0.000 1.031 205 T CA -0.793 61.342 62.100 0.059 0.000 0.993 205 T CB 1.643 70.539 68.868 0.048 0.000 1.045 205 T HN 0.383 nan 8.240 nan 0.000 0.454 206 V N -0.450 119.597 119.914 0.223 0.000 2.960 206 V HA 1.076 5.196 4.120 -0.000 0.000 0.315 206 V C -0.557 175.780 176.094 0.406 0.000 1.087 206 V CA -1.283 61.197 62.300 0.299 0.000 0.982 206 V CB 1.477 33.502 31.823 0.336 0.000 1.039 206 V HN 1.178 nan 8.190 nan 0.000 0.437 207 A N 2.552 125.582 122.820 0.350 0.000 2.475 207 A HA 0.913 5.233 4.320 -0.000 0.000 0.301 207 A C -1.913 175.705 177.584 0.057 0.000 1.059 207 A CA -1.615 50.502 52.037 0.134 0.000 0.710 207 A CB 1.435 20.468 19.000 0.055 0.000 1.288 207 A HN 0.674 nan 8.150 nan 0.000 0.408 208 P HA -0.127 nan 4.420 nan 0.000 0.214 208 P C 0.790 178.080 177.300 -0.016 0.000 1.172 208 P CA 2.566 65.353 63.100 -0.522 0.000 0.925 208 P CB 0.014 31.333 31.700 -0.635 0.000 0.793 209 T N 0.000 114.539 114.554 -0.026 0.000 3.816 209 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 209 T CA 0.000 62.121 62.100 0.035 0.000 1.349 209 T CB 0.000 68.872 68.868 0.007 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658